ethoxysulfonyl ethaneperoxoate

C4H8O6S — CID 168748485

IUPACethoxysulfonyl ethaneperoxoate
SMILESCCOS(=O)(=O)OOC(C)=O
InChIInChI=1S/C4H8O6S/c1-3-8-11(6,7)10-9-4(2)5/h3H2,1-2H3
InChIKeyYVOASCFHYGWENM-UHFFFAOYSA-N
MW184.17 g/mol
LogP-0.24
Rot. Bonds4

About ethoxysulfonyl ethaneperoxoate

ethoxysulfonyl ethaneperoxoate (PubChem CID 168748485) has the molecular formula C4H8O6S and a molecular weight of 184.17 g/mol. Its IUPAC name is ethoxysulfonyl ethaneperoxoate.

Molecular Properties

Compound Nameethoxysulfonyl ethaneperoxoate
PubChem CID168748485
Molecular FormulaC4H8O6S
Molecular Weight184.17 g/mol
Exact Mass184.00
IUPAC Nameethoxysulfonyl ethaneperoxoate
SMILESCCOS(=O)(=O)OOC(C)=O
InChIInChI=1S/C4H8O6S/c1-3-8-11(6,7)10-9-4(2)5/h3H2,1-2H3
InChIKeyYVOASCFHYGWENM-UHFFFAOYSA-N
XLogP-0.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxysulfonyl ethaneperoxoate?
The IUPAC name of ethoxysulfonyl ethaneperoxoate (CID 168748485) is ethoxysulfonyl ethaneperoxoate.
What is the SMILES notation for ethoxysulfonyl ethaneperoxoate?
The canonical SMILES for ethoxysulfonyl ethaneperoxoate is CCOS(=O)(=O)OOC(C)=O.
What is the InChIKey of ethoxysulfonyl ethaneperoxoate?
The InChIKey is YVOASCFHYGWENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O6S/c1-3-8-11(6,7)10-9-4(2)5/h3H2,1-2H3.
What are the key properties of ethoxysulfonyl ethaneperoxoate?
ethoxysulfonyl ethaneperoxoate has a molecular weight of 184.17 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxysulfonyl ethaneperoxoate is sourced from PubChem (CID 168748485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).